[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride

C17H25ClN6O2 — CID 120960084

IUPAC[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride
SMILESCc1cccc(C(Cc2nc(C3CNCCN3C)no2)NC(N)=O)c1.Cl
InChIInChI=1S/C17H24N6O2.ClH/c1-11-4-3-5-12(8-11)13(20-17(18)24)9-15-21-16(22-25-15)14-10-19-6-7-23(14)2;/h3-5,8,13-14,19H,6-7,9-10H2,1-2H3,(H3,18,20,24);1H
InChIKeyPCBWSMRBZWJIGC-UHFFFAOYSA-N
MW380.88 g/mol
LogP1.33
Rot. Bonds5

About [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride

[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride (PubChem CID 120960084) has the molecular formula C17H25ClN6O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride.

Molecular Properties

Compound Name[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride
PubChem CID120960084
Molecular FormulaC17H25ClN6O2
Molecular Weight380.88 g/mol
Exact Mass380.17
IUPAC Name[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride
SMILESCc1cccc(C(Cc2nc(C3CNCCN3C)no2)NC(N)=O)c1.Cl
InChIInChI=1S/C17H24N6O2.ClH/c1-11-4-3-5-12(8-11)13(20-17(18)24)9-15-21-16(22-25-15)14-10-19-6-7-23(14)2;/h3-5,8,13-14,19H,6-7,9-10H2,1-2H3,(H3,18,20,24);1H
InChIKeyPCBWSMRBZWJIGC-UHFFFAOYSA-N
XLogP1.33
TPSA109.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride with MolForge

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Related Compounds

N-[1-(4-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 120957436
[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)ethyl]urea
CID 120853330
5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958508
3-methyl-N-[2-methyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propyl]benzamide;hydrochloride
CID 120959638
5-[2-(3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957592
3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
CID 120956938
5-[2-(4-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961645
5-[2-(2-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956329
1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120961286
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956939
[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea;hydrochloride
CID 120957411

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride?
The IUPAC name of [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride (CID 120960084) is [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride.
What is the SMILES notation for [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride?
The canonical SMILES for [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride is Cc1cccc(C(Cc2nc(C3CNCCN3C)no2)NC(N)=O)c1.Cl.
What is the InChIKey of [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride?
The InChIKey is PCBWSMRBZWJIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.ClH/c1-11-4-3-5-12(8-11)13(20-17(18)24)9-15-21-16(22-25-15)14-10-19-6-7-23(14)2;/h3-5,8,13-14,19H,6-7,9-10H2,1-2H3,(H3,18,20,24);1H.
What are the key properties of [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride?
[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride is sourced from PubChem (CID 120960084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).